1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine

C17H26N4O4S — CID 133292746

IUPAC1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
SMILESCCN1CCN(C2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C17H26N4O4S/c1-3-18-8-10-19(11-9-18)14-6-7-20(13-14)16-5-4-15(26(2,24)25)12-17(16)21(22)23/h4-5,12,14H,3,6-11,13H2,1-2H3
InChIKeyOZKVSYCJQHUKMX-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.21
Rot. Bonds5

About 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine

1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine (PubChem CID 133292746) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
PubChem CID133292746
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
SMILESCCN1CCN(C2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)CC1
InChIInChI=1S/C17H26N4O4S/c1-3-18-8-10-19(11-9-18)14-6-7-20(13-14)16-5-4-15(26(2,24)25)12-17(16)21(22)23/h4-5,12,14H,3,6-11,13H2,1-2H3
InChIKeyOZKVSYCJQHUKMX-UHFFFAOYSA-N
XLogP1.21
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133292809
N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide
CID 133292760
1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133320422
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279210
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine (CID 133292746) is 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine is CCN1CCN(C2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])C2)CC1.
What is the InChIKey of 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine?
The InChIKey is OZKVSYCJQHUKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-3-18-8-10-19(11-9-18)14-6-7-20(13-14)16-5-4-15(26(2,24)25)12-17(16)21(22)23/h4-5,12,14H,3,6-11,13H2,1-2H3.
What are the key properties of 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine?
1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine has a molecular weight of 382.49 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 133292746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).